tetraconazole_CONF15_octanol

Title:	tetraconazole_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206198
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF15_octanol
Cl	-1.101846	0.698438	-2.890241
Cl	-3.191272	3.367026	1.241859
F	4.189277	-1.161932	-0.117177
F	3.031967	-0.082771	-1.583880
F	4.124933	1.030499	1.558560
F	2.960648	2.118517	0.063087
O	2.146419	-0.456385	0.438333
N	-1.599597	-2.725693	-0.017857
N	-1.139681	-3.300521	1.095634
N	-3.326654	-2.868160	1.287720
C	0.188395	-1.184612	-0.826558
C	-0.727843	-2.385838	-1.115595
C	1.346930	-1.591520	0.078328
C	-0.617596	-0.019589	-0.310275
C	-1.256994	0.871319	-1.170196
C	-0.819837	0.176683	1.054066
C	3.253332	-0.184368	-0.246702
C	-2.045959	1.915326	-0.711413
C	-1.604278	1.204871	1.546021
C	-2.901883	-2.465963	0.113902
C	-2.210161	2.071487	0.652867
C	3.864836	1.130023	0.236123
C	-2.209225	-3.366437	1.848683
H	0.612843	-0.921349	-1.796536
H	-1.362252	-2.159347	-1.971012
H	-0.136685	-3.263202	-1.380140
H	1.009230	-2.020096	1.019683
H	1.939702	-2.360999	-0.420982
H	-0.359050	-0.488984	1.771354
H	-2.523027	2.589914	-1.408698
H	-1.736209	1.323050	2.612483
H	-3.490155	-2.000913	-0.661872
H	4.783228	1.376368	-0.299176
H	-2.182365	-3.796816	2.837850

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.735659
Cl2	C21	1.728558
F3	C17	1.359559
F4	C17	1.359180
F5	C22	1.351442
F6	C22	1.350784
O7	C13	1.434335
O7	C17	1.329858
N8	C12	1.442389
N8	N9	1.334845
N8	C20	1.334455
N9	C23	1.309715
N10	C23	1.345960
N10	C20	1.311504
C11	C12	1.538174
C11	C13	1.525318
C11	C14	1.507796
C11	H24	1.091018
C12	H26	1.090513
C12	H25	1.088812
C13	H28	1.092148
C13	H27	1.088057
C14	C15	1.393561
C14	C16	1.393144
C15	C18	1.386686
C16	C19	1.383668
C16	H29	1.081637
C17	C22	1.527966
C18	C21	1.382971
C18	H30	1.081143
C19	C21	1.384139
C19	H31	1.081070
C20	H32	1.078963
C22	H33	1.091180
C23	H34	1.079073

Solvation input


CPCM Dielectric	-0.02667069Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44112070	Eh
Nuclear Repulsion	2385.82654127	Eh
Electronic Energy	-4447.26766197	Eh
One Electron Energy	-7583.88705692	Eh
Two Electron Energy	3136.61939495	Eh
Potential Energy	-4117.29583545	Eh
Kinetic Energy	2055.85471475	Eh
Virial Ratio	2.00271732
Dispersion correction	-0.019790632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.69025	11.37775	0.68750
y	-18.17470	17.51134	-0.66336
z	2.65037	-3.99310	-1.34273
μ [Debye]			4.18867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4411207	Eh
Final Single Point Energy	-2061.46091133
CPCM Dielectric	-0.02667069	Eh
Nuclear Repulsion	2385.82654127	Eh
Dispersion correction	-0.019790632	Eh

Report data

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